============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 3 1.000 -7.864 -4.486 -6.086 -99.200 -91.000 PHE 9 1.000 -0.427 -1.249 3.329 -99.200 -91.000 TRP 14 1.040 4.834 0.059 -0.537 -99.200 -91.000 TRP6 14 1.020 3.991 -2.163 -0.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iboA12 GLY 1 H 0.04 0.00 0.14 -0.55 8.43 8.07 1iboA12 GLY 1 HA2 0.03 0.02 0.20 -0.51 4.01 3.75 1iboA12 GLY 1 HA3 0.05 -0.02 0.16 -0.51 4.01 3.69 1iboA12 LEU 2 H 0.05 0.22 0.11 -0.55 8.37 8.21 1iboA12 LEU 2 HA 0.03 0.13 0.27 -0.75 4.35 4.03 1iboA12 LEU 2 HB3 0.09 -0.01 0.10 -0.04 1.64 1.78 1iboA12 LEU 2 HG 0.00 -0.01 -0.02 -0.04 1.64 1.57 1iboA12 LEU 2 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1iboA12 LEU 2 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 1iboA12 LEU 2 HB2 0.04 0.05 0.16 -0.04 1.64 1.86 1iboA12 PHE 3 H 0.21 0.12 -0.06 -0.55 8.34 8.06 1iboA12 PHE 3 HA 0.01 0.12 0.34 -0.75 4.62 4.34 1iboA12 PHE 3 HB3 0.00 -0.01 0.04 -0.04 3.06 3.05 1iboA12 PHE 3 HD2 0.00 -0.00 -0.09 -0.04 7.28 7.15 1iboA12 PHE 3 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.36 1iboA12 PHE 3 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 1iboA12 PHE 3 HB2 0.00 0.01 0.11 -0.04 3.15 3.24 1iboA12 GLY 4 H 0.21 0.01 -0.25 -0.55 8.43 7.86 1iboA12 GLY 4 HA2 0.12 0.07 0.43 -0.51 4.01 4.12 1iboA12 GLY 4 HA3 0.09 0.06 0.25 -0.51 4.01 3.90 1iboA12 ALA 5 H 0.05 0.55 -0.12 -0.55 8.40 8.34 1iboA12 ALA 5 HA 0.05 0.03 0.39 -0.75 4.34 4.06 1iboA12 ALA 5 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1iboA12 ILE 6 H -0.02 0.54 -0.08 -0.55 8.25 8.14 1iboA12 ILE 6 HA 0.04 0.03 0.41 -0.75 4.18 3.91 1iboA12 ILE 6 HB -0.17 0.06 0.26 -0.04 1.89 1.99 1iboA12 ILE 6 HG13 -0.07 0.02 0.03 -0.04 1.21 1.15 1iboA12 ILE 6 HG23 -0.17 -0.01 -0.07 -0.04 0.93 0.65 1iboA12 ILE 6 HD13 -0.07 -0.04 -0.10 -0.04 0.88 0.63 1iboA12 ILE 6 HG12 -0.09 -0.00 0.02 -0.04 1.49 1.37 1iboA12 ALA 7 H -0.10 0.70 0.08 -0.55 8.40 8.53 1iboA12 ALA 7 HA -0.10 0.01 0.42 -0.75 4.34 3.92 1iboA12 ALA 7 HB3 -0.05 0.00 0.10 -0.04 1.41 1.42 1iboA12 GLY 8 H 0.04 0.61 -0.28 -0.55 8.43 8.25 1iboA12 GLY 8 HA2 0.02 0.02 0.44 -0.51 4.01 3.97 1iboA12 GLY 8 HA3 0.05 0.06 0.29 -0.51 4.01 3.90 1iboA12 PHE 9 H 0.21 0.66 -0.04 -0.55 8.34 8.62 1iboA12 PHE 9 HA 0.05 -0.07 0.47 -0.75 4.62 4.32 1iboA12 PHE 9 HB3 0.03 0.21 0.28 -0.04 3.06 3.54 1iboA12 PHE 9 HD2 0.09 0.09 -0.02 -0.04 7.28 7.40 1iboA12 PHE 9 HE2 0.20 0.08 -0.07 -0.04 7.38 7.54 1iboA12 PHE 9 HZ 0.05 0.01 -0.06 -0.04 7.32 7.28 1iboA12 PHE 9 HB2 0.04 -0.03 0.13 -0.04 3.15 3.25 1iboA12 ILE 10 H 0.02 0.41 -0.48 -0.55 8.25 7.65 1iboA12 ILE 10 HA -0.32 -0.06 0.21 -0.75 4.18 3.25 1iboA12 ILE 10 HB -0.13 0.09 0.18 -0.04 1.89 1.99 1iboA12 ILE 10 HG13 -1.31 -0.06 0.05 -0.04 1.21 -0.15 1iboA12 ILE 10 HG23 -0.33 0.01 -0.04 -0.04 0.93 0.54 1iboA12 ILE 10 HD13 0.10 -0.02 -0.11 -0.04 0.88 0.81 1iboA12 ILE 10 HG12 -0.50 -0.02 0.01 -0.04 1.49 0.94 1iboA12 GLU 11 H -0.09 0.42 -0.48 -0.55 8.60 7.89 1iboA12 GLU 11 HA -0.10 0.10 0.77 -0.75 4.29 4.31 1iboA12 GLU 11 HB3 -0.05 -0.03 0.16 -0.04 1.99 2.03 1iboA12 GLU 11 HG3 -0.15 -0.01 -0.24 -0.04 2.34 1.90 1iboA12 GLU 11 HB2 -0.05 0.11 0.07 -0.04 2.09 2.18 1iboA12 GLU 11 HG2 -0.12 0.00 -0.01 -0.04 2.34 2.17 1iboA12 ASN 12 H -0.06 0.33 -0.03 -0.55 8.53 8.23 1iboA12 ASN 12 HA 0.01 0.18 0.90 -0.75 4.76 5.09 1iboA12 ASN 12 HB3 0.06 -0.03 0.05 -0.04 2.79 2.83 1iboA12 ASN 12 HD21 0.02 0.04 0.04 -0.04 7.03 7.09 1iboA12 ASN 12 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.69 1iboA12 ASN 12 HB2 0.02 0.05 -0.19 -0.04 2.88 2.72 1iboA12 GLY 13 H -0.10 0.49 0.35 -0.55 8.43 8.63 1iboA12 GLY 13 HA2 0.03 0.18 0.81 -0.51 4.01 4.53 1iboA12 GLY 13 HA3 0.18 -0.04 0.38 -0.51 4.01 4.02 1iboA12 TRP 14 H -0.09 0.01 -0.02 -0.55 7.97 7.32 1iboA12 TRP 14 HA -1.01 0.03 0.19 -0.75 4.62 3.08 1iboA12 TRP 14 HB3 -0.24 -0.01 -0.11 -0.04 3.23 2.83 1iboA12 TRP 14 HD1 -0.11 -0.00 -0.12 -0.04 7.22 6.95 1iboA12 TRP 14 HE1 -0.06 -0.03 -0.15 -0.04 10.20 9.92 1iboA12 TRP 14 HE3 -0.46 0.04 -0.05 -0.04 7.59 7.08 1iboA12 TRP 14 HZ2 -0.03 0.01 -0.10 -0.04 7.44 7.28 1iboA12 TRP 14 HZ3 0.11 -0.01 -0.03 -0.04 7.13 7.17 1iboA12 TRP 14 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 1iboA12 TRP 14 HB2 -0.44 0.03 -0.04 -0.04 3.23 2.74 1iboA12 GLU 15 H -2.24 0.18 -0.02 -0.55 8.60 5.97 1iboA12 GLU 15 HA -0.64 0.06 0.69 -0.75 4.29 3.64 1iboA12 GLU 15 HB3 -0.43 -0.02 0.13 -0.04 1.99 1.63 1iboA12 GLU 15 HG3 -0.26 0.01 0.03 -0.04 2.34 2.09 1iboA12 GLU 15 HB2 -0.29 0.17 -0.15 -0.04 2.09 1.79 1iboA12 GLU 15 HG2 -0.31 -0.02 -0.09 -0.04 2.34 1.87 1iboA12 GLY 16 H -0.76 -0.05 0.10 -0.55 8.43 7.17 1iboA12 GLY 16 HA2 -0.23 0.09 0.17 -0.51 4.01 3.53 1iboA12 GLY 16 HA3 -0.23 0.17 0.67 -0.51 4.01 4.12 1iboA12 MET 17 H 0.09 -0.04 0.14 -0.55 8.47 8.12 1iboA12 MET 17 HA 0.11 0.20 0.54 -0.75 4.52 4.62 1iboA12 MET 17 HB3 0.27 0.08 0.01 -0.04 2.03 2.35 1iboA12 MET 17 HG3 0.59 -0.05 -0.02 -0.04 2.56 3.03 1iboA12 MET 17 HE3 0.05 -0.00 0.04 -0.04 2.10 2.14 1iboA12 MET 17 HB2 0.13 0.02 0.21 -0.04 2.15 2.46 1iboA12 MET 17 HG2 0.12 0.05 -0.00 -0.04 2.63 2.76 1iboA12 ILE 18 H -0.04 -0.07 0.02 -0.55 8.25 7.62 1iboA12 ILE 18 HA 0.02 0.22 0.72 -0.75 4.18 4.39 1iboA12 ILE 18 HB -0.07 0.04 0.15 -0.04 1.89 1.98 1iboA12 ILE 18 HG13 0.11 0.04 -0.16 -0.04 1.21 1.15 1iboA12 ILE 18 HG23 -0.00 0.04 0.05 -0.04 0.93 0.97 1iboA12 ILE 18 HD13 -0.18 -0.09 -0.14 -0.04 0.88 0.43 1iboA12 ILE 18 HG12 0.02 0.15 -0.07 -0.04 1.49 1.55 1iboA12 ASP 19 H 0.01 0.21 -0.67 -0.55 8.40 7.40 1iboA12 ASP 19 HA -0.03 0.21 0.46 -0.75 4.63 4.52 1iboA12 ASP 19 HB3 -0.03 -0.09 -0.23 -0.04 2.70 2.31 1iboA12 ASP 19 HB2 -0.02 0.04 0.01 -0.04 2.71 2.70 1iboA12 GLY 20 H 0.00 0.07 -0.19 -0.55 8.43 7.77 1iboA12 GLY 20 HA2 -0.00 0.15 0.46 -0.51 4.01 4.12 1iboA12 GLY 20 HA3 0.00 0.05 0.15 -0.51 4.01 3.69